{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 50,
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import matplotlib.pyplot as plt\n",
    "import matplotlib\n",
    "\n",
    "matplotlib.rcParams['font.family'] = 'SimHei'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 100,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "304,[H]C([H])C([H])([H])O=O->[H]C([H])C([H])([H])O=O   305 [H]C([H])C([H])([H])O=O->[H]C([H])=C([H])[H]\n",
      "295,[H]C([H])C([H])([H])OO->[H]C([H])C([H])([H])OO   301 [H]C([H])C([H])([H])OO->[H]C([H])=C([H])[H]\n",
      "224,[H]C([H])C([H])[H]->[H]C([H])C([H])[H]   224 [H]C([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "155,[H]OC([H])([H])C([H])[H]->[H]OC([H])([H])C([H])[H]   121 [H]OC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "99,[H]OOC([H])([H])C([H])[H]->[H]OOC([H])([H])C([H])[H]   95 [H]OOC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "43,[H]C([H])C([H])([H])O([H])[H]->[H]C([H])C([H])([H])O([H])[H]   39 [H]C([H])C([H])([H])O([H])[H]->[H]C([H])=C([H])[H]\n",
      "34,[H]C([H])C([H])([H])[H]->[H]C([H])C([H])([H])[H]   43 [H]C([H])C([H])([H])[H]->[H]C([H])=C([H])[H]\n",
      "24,[H]C([H])=C([H])([H])OO->[H]C([H])=C([H])([H])OO   30 [H]C([H])=C([H])([H])OO->[H]C([H])=C([H])[H]\n",
      "19,[H]C([H])=C([H])([H])O=O->[H]C([H])=C([H])([H])O=O   16 [H]C([H])=C([H])([H])O=O->[H]C([H])=C([H])[H]\n",
      "15,[H]O[H]C([H])=C([H])[H]->[H]O[H]C([H])=C([H])[H]   8 [H]O[H]C([H])=C([H])[H]->[H]C([H])=C([H])[H]\n",
      "8,[H]C([H])C([H])([H])(O)O->[H]C([H])C([H])([H])(O)O   5 [H]C([H])C([H])([H])(O)O->[H]C([H])=C([H])[H]\n",
      "7,[H]O[H]C([H])C([H])[H]->[H]O[H]C([H])C([H])[H]   7 [H]O[H]C([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "6,[H]CC([H])([H])[H]->[H]CC([H])([H])[H]   7 [H]CC([H])([H])[H]->[H]C([H])=C([H])[H]\n",
      "6,[H]OC([H])([H])=C([H])[H]->[H]OC([H])([H])=C([H])[H]   8 [H]OC([H])([H])=C([H])[H]->[H]C([H])=C([H])[H]\n",
      "5,[H]C([H])=C([H])[H]O=O->[H]C([H])=C([H])[H]O=O   5 [H]C([H])=C([H])[H]O=O->[H]C([H])=C([H])[H]\n",
      "5,[H]OO[H]C([H])=C([H])[H]->[H]OO[H]C([H])=C([H])[H]   5 [H]OO[H]C([H])=C([H])[H]->[H]C([H])=C([H])[H]\n",
      "4,[H]C([H])C([H])[H]O=O->[H]C([H])C([H])[H]O=O   3 [H]C([H])C([H])[H]O=O->[H]C([H])=C([H])[H]\n",
      "3,[H]C(=O)OOC([H])([H])C([H])[H]->[H]C(=O)OOC([H])([H])C([H])[H]   1 [H]C(=O)OOC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "3,[H]C(O)OC([H])([H])C([H])[H]->[H]C(O)OC([H])([H])C([H])[H]   2 [H]C(O)OC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "3,[H]C([H])=COC([H])([H])C([H])[H]->[H]C([H])=COC([H])([H])C([H])[H]   2 [H]C([H])=COC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "3,[H]C([H])C([H])([H])OOC([H])([H])[H]->[H]C([H])C([H])([H])OOC([H])([H])[H]   2 [H]C([H])C([H])([H])OOC([H])([H])[H]->[H]C([H])=C([H])[H]\n",
      "3,[H]C([H])C([H])[H]OO->[H]C([H])C([H])[H]OO   4 [H]C([H])C([H])[H]OO->[H]C([H])=C([H])[H]\n",
      "3,[H]OOC([H])([H])=C([H])[H]->[H]OOC([H])([H])=C([H])[H]   3 [H]OOC([H])([H])=C([H])[H]->[H]C([H])=C([H])[H]\n",
      "2,[H]C#COC([H])([H])C([H])[H]->[H]C#COC([H])([H])C([H])[H]   1 [H]C#COC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "2,[H]C([H])(OO)C([H])([H])OO->[H]C([H])(OO)C([H])([H])OO   1 [H]C([H])(OO)C([H])([H])OO->[H]C([H])=C([H])[H]\n",
      "2,[H]C([H])=C([H])([H])O([H])[H]->[H]C([H])=C([H])([H])O([H])[H]   2 [H]C([H])=C([H])([H])O([H])[H]->[H]C([H])=C([H])[H]\n",
      "2,[H]C([H])C([H])([H])C([H])([H])[H]->[H]C([H])C([H])([H])C([H])([H])[H]   13 [H]C([H])C([H])([H])C([H])([H])[H]->[H]C([H])=C([H])[H]\n",
      "2,[H]C([H])C([H])([H])O([H])C([H])([H])[H]->[H]C([H])C([H])([H])O([H])C([H])([H])[H]   2 [H]C([H])C([H])([H])O([H])C([H])([H])[H]->[H]C([H])=C([H])[H]\n",
      "2,[H]OO[H]C([H])C([H])[H]->[H]OO[H]C([H])C([H])[H]   1 [H]OO[H]C([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "2,[H]O[H]OOC([H])([H])C([H])[H]->[H]O[H]OOC([H])([H])C([H])[H]   1 [H]O[H]OOC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]C#C([H])C([H])([H])=C([H])[H]->[H]C#C([H])C([H])([H])=C([H])[H]   1 [H]C#C([H])C([H])([H])=C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]C(=O)OC([H])([H])=C([H])[H]->[H]C(=O)OC([H])([H])=C([H])[H]   1 [H]C(=O)OC([H])([H])=C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]C(=O)OC([H])([H])C([H])[H]->[H]C(=O)OC([H])([H])C([H])[H]   2 [H]C(=O)OC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]C([H])#C([H])[H]->[H]C([H])#C([H])[H]   1 [H]C([H])#C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]C([H])(OO)C([H])([H])(O)O->[H]C([H])(OO)C([H])([H])(O)O   1 [H]C([H])(OO)C([H])([H])(O)O->[H]C([H])=C([H])[H]\n",
      "1,[H]C([H])(OO)C([H])([H])O=O->[H]C([H])(OO)C([H])([H])O=O   1 [H]C([H])(OO)C([H])([H])O=O->[H]C([H])=C([H])[H]\n",
      "1,[H]C([H])=C([H])([H])C([H])([H])=O->[H]C([H])=C([H])([H])C([H])([H])=O   1 [H]C([H])=C([H])([H])C([H])([H])=O->[H]C([H])=C([H])[H]\n",
      "1,[H]C([H])=C([H])[H]OO->[H]C([H])=C([H])[H]OO   1 [H]C([H])=C([H])[H]OO->[H]C([H])=C([H])[H]\n",
      "1,[H]C([H])C([H])([H])OC([H])([H])[H]->[H]C([H])C([H])([H])OC([H])([H])[H]   2 [H]C([H])C([H])([H])OC([H])([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]C([H])C([H])([H])OOC([H])([H])C([H])([H])[H]->[H]C([H])C([H])([H])OOC([H])([H])C([H])([H])[H]   1 [H]C([H])C([H])([H])OOC([H])([H])C([H])([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]C=C([H])([H])[H]->[H]C=C([H])([H])[H]   1 [H]C=C([H])([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]OC#CO[H]C([H])C([H])[H]->[H]OC#CO[H]C([H])C([H])[H]   1 [H]OC#CO[H]C([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]OC([H])([H])O=OC([H])([H])C([H])[H]->[H]OC([H])([H])O=OC([H])([H])C([H])[H]   1 [H]OC([H])([H])O=OC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]OC([H])([H])OC([H])([H])C([H])[H]->[H]OC([H])([H])OC([H])([H])C([H])[H]   1 [H]OC([H])([H])OC([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H]O[H]C([H])([H])C([H])[H]->[H]O[H]C([H])([H])C([H])[H]   1 [H]O[H]C([H])([H])C([H])[H]->[H]C([H])=C([H])[H]\n",
      "1,[H][H]C([H])C([H])([H])O=O->[H][H]C([H])C([H])([H])O=O   1 [H][H]C([H])C([H])([H])O=O->[H]C([H])=C([H])[H]\n"
     ]
    }
   ],
   "source": [
    "df = pd.read_csv(\"./C2H4P.csv\",header=None)\n",
    "df.head(50)\n",
    "df2 = pd.read_csv(\"./C2H4R.csv\",header=None)\n",
    "df2.head(50)\n",
    "for j in range(len(df2)):\n",
    "    for i in range(len(df)):\n",
    "        if df2[2][j] == df[1][i]:\n",
    "            print(str(df2[0][j])+\",\"+str(df2[2][j])+\"->\"+str(df2[2][j])+\"   \"+ str(df[0][i])+\" \"+str(df[1][i])+\"->\"+str(df[2][i]))\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAXYAAAD6CAYAAAC1W2xyAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAALEgAACxIB0t1+/AAAADl0RVh0U29mdHdhcmUAbWF0cGxvdGxpYiB2ZXJzaW9uIDMuMC4yLCBodHRwOi8vbWF0cGxvdGxpYi5vcmcvOIA7rQAADUJJREFUeJzt3X+s3fVdx/Hny5YmtUVWwkkVI1SSZsY4KnjtqBa9zpbI2HTBJSyy7Q+2NBoy/9gfWgLGsLiFEENEImhNXQjqkrKFhckIRQPSzSq7dYL4Y5nZWmeF7M4itWaJEd/+cb/AvZd77zk9Pfeens+ej+Sk3/M553zPJ5/cPvu93/OjqSokSe34rnFPQJI0WoZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMevH8aSXXHJJbdu2bRxPLUkT69ixY9+qql6/+40l7Nu2bWNmZmYcTy1JEyvJiUHu56kYSWqMYZekxhh2SWqMYZekxhh2SWqMYZekxhh2SWqMYZekxhh2SWrMQGFPcnGSvUkuWe0JSZLOTd+wJ9kC/BmwE3gqSS/JwSRHk9wx735vGpMkrb1BjtivBD5aVR8HngDeAayrql3AFUm2J7lx8djqTXmhbfsfW6unkqSJ0PdLwKrqLwGS/BRzR+0XA4e6mw8Du4Grlhj76vz9JNkH7AO47LLLRjB1SdJSBj3HHuAm4GWggJPdTaeArcCmJcYWqKoDVTVVVVO9Xt9vnZQkDWmgsNecW4HngZ8ANnY3be72cWaJMUnSGAzy4umvJ/lgd/UtwF3MnWoB2AEcB44tMSZJGoNB/qONA8ChJB8GXgA+CzyT5FLgeuAa5k7PHFk0Jkkag0FePH0Z2Dt/LMl0N3Z3Vb2y3Jgkae0N9V/jdbE/1G9MkrT2fJFTkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMYZdkhpj2CWpMX3DnuSiJI8nOZzkkSQbkvxrkqe7y9u6+92Z5EtJfm/1py1JWs4gR+w3A/dU1XXAS8B+4FNVNd1d/j7JjwG7gZ3AN5PsWb0pS5JW0jfsVXV/VT3ZXe0B/wu8K8mzSQ4mWQ/8NPCZqirgCeDaVZuxJGlFA59jT7IL2AI8Ceypqp3ABcA7gU3Aye6up4CtSzx+X5KZJDOzs7PnPHFJ0tIGCnuSi4H7gFuA56vqxe6mGWA7cAbY2I1tXmq/VXWgqqaqaqrX653zxCVJSxvkxdMNwMPAbVV1AngoyY4k64D3AM8Bx5g7xw6wAzi+OtOVJPUzyBH7h4CrgduTPA38A/AQ8HfA0ar6c+ALwFVJ7qV7cXV1pitJ6md9vztU1QPAA4uG71x0n//r3glzA3BvVX19dFOUJJ2NvmEfVFV9G/j0qPYnSRqOnzyVpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMYYdklqjGGXpMb0DXuSi5I8nuRwkkeSbEhyMMnRJHfMu9+bxiRJa2+QI/abgXuq6jrgJeB9wLqq2gVckWR7khsXj63elCVJK1nf7w5Vdf+8qz3g/cDvdNcPA7uBq4BDi8a+OrppSpIGNfA59iS7gC3AN4CT3fApYCuwaYmxxY/fl2Qmyczs7Ow5TVqStLyBwp7kYuA+4BbgDLCxu2lzt4+lxhaoqgNVNVVVU71e71znLUlaxiAvnm4AHgZuq6oTwDHmTrUA7ACOLzMmSRqDvufYgQ8BVwO3J7kd+CTwgSSXAtcD1wAFHFk0Jkkag0FePH0AeGD+WJJHgb3A3VX1Sjc2vXhMkrT2Bjlif5Oqepk33gWz7Jgkae35yVNJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJasxAYU+yNcmRbvv7k/xbkqe7S68bP5jkaJI7VnPCkqSV9Q17ki3Ag8CmbujtwMerarq7zCa5EVhXVbuAK5JsX70pS5JWMsgR+6vATcDp7vo1wIeT/G2ST3Rj08ChbvswsHuUk5QkDa5v2KvqdFW9Mm/oceZC/uPAriRXMnc0f7K7/RSwdfF+kuxLMpNkZnZ29pwnLkla2jAvnv5VVf1XVb0KfBnYDpwBNna3b15qv1V1oKqmqmqq1+sNPWFJ0sqGCfsTSb4vyXcD1wEvAMd44/TLDuD4aKYnSTpb64d4zJ3AU8D/AL9fVV9J8iJwJMmlwPXMnYeXJI3BwGGvqunuz6eAH1p02+kk08Be4O5F5+QlSWtomCP2JVXVy7zxzhhJ0pj4yVNJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGGHZJaoxhl6TGNB32bfsfG/cUJGnNNR12SfpOZNglqTGGXZIaY9glqTGGXZIaY9glqTGGXZIaY9glqTGGXZIaY9glqTEDhT3J1iRHuu0LknwuyReT3LLcmCRpPPqGPckW4EFgUzf0EeBYVf0k8N4kFy4zJkkag0GO2F8FbgJOd9engUPd9jPA1DJjkqQx6Bv2qjpdVa/MG9oEnOy2TwFblxlbIMm+JDNJZmZnZ89t1pKkZQ3z4ukZYGO3vbnbx1JjC1TVgaqaqqqpXq83zFwlSQMYJuzHgN3d9g7g+DJjkqQxWD/EYx4EPp/kWuCHgb9h7jTM4rHzzrb9j3H8rhvGPQ1JWlUDH7FX1XT35wlgL/BFYE9VvbrU2CrMVZI0gGGO2Kmqf+eNd8EsOyZJWnt+8lSSGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGmPYJakxhl2SGrP+bB+QZD3wte4C8BHgvcA7gWer6tbRTU+SdLaGOWK/EvhUVU1X1TSwAdgN7AS+mWTPCOcnSTpLw4T9GuBdSZ5NchD4WeAzVVXAE8C1o5ygJOnsDBP2LwF7qmoncAGwETjZ3XYK2LrUg5LsSzKTZGZ2dnaoyUqS+hsm7M9X1Yvd9gxwhrm4A2xebp9VdaCqpqpqqtfrDfG0kqRBDBP2h5LsSLIOeA+wiblz7AA7gOMjmpskaQhn/a4Y4GPAnwIBHgV+CziS5F7g57qLJGlMzjrsVfUCc++MeV33TpgbgHur6usjmpskaQgj+YBSVX27qj5dVV/rf+/zw7b9j417CpK0KvzkqSQ1xrB3PIKX1ArDLkmNMeyS1BjDLkmNMeyS1BjDLkmNMeyS1BjDLkmNMeyS1BjDLkmNMeyS1BjDLkmNMeyS1BjDLkmNMeyS1BjDLkmNMewD8LvaJU0Swy5JjTHs58ijeUnnG8M+YoZe0rgZdklqjGFfRYuP3j2al7QWDPt5wuhLGhXDPgFWOvL3twJJi4007EkOJjma5I5R7lejsVL0/QdBasfIwp7kRmBdVe0CrkiyfVT71tob9reCs7nN3zyk1THKI/Zp4FC3fRjYPcJ9S69bi388fA6fY62fY5RSVaPZUXIQ+N2qei7JdcDVVXXXvNv3Afu6q28FvnIOT3cJ8K1zeHzLXJuVuT7Lc21Wdj6sz+VV1et3p/UjfMIzwMZuezOLfhuoqgPAgVE8UZKZqpoaxb5a49qszPVZnmuzsklan1GeijnGG6dfdgDHR7hvSdKARnnE/lngSJJLgeuBa0a4b0nSgEZ2xF5Vp5l7AfWvgZ+pqldGte8ljOSUTqNcm5W5PstzbVY2MeszshdPJUnnBz95KkmNMeyS1JiJC7tfW7BQkouSPJ7kcJJHkmxwjRZKsjXJl7tt12aRJPcneXe37foASbYk+XySmSR/0I1NzNpMVNj92oIl3QzcU1XXAS8B78M1Wuy3gY3+/LxZkmuB762qz7k+C3wA+JPufesXJvk1JmhtJirs+LUFb1JV91fVk93VHvB+XKPXJXkH8N/M/aM3jWvzuiQXAH8IHE/yC7g+8/0H8CNJ3gL8APCDTNDaTFrYNwEnu+1TwNYxzuW8kmQXsAX4Bq4RAEk2AL8B7O+G/PlZ6IPAPwJ3AzuBW3F9XvMF4HLgV4F/AjYwQWszaWFf8WsLvlMluRi4D7gF12i+/cD9VfWf3XXXZqGrgANV9RLwx8AzuD6v+U3gl6vqY8A/A7/EBK3NeT25Jfi1BYt0R6UPA7dV1Qlco/n2ALcmeRr4UeDduDbz/QtwRbc9BWzD9XnNFuBtSdYBbwfuYoLWZqI+oJTke4AjwF/QfW3BKn/C9byX5FeATwDPdUOfBD6Ka7RAF/efx5+f1yW5EPgj5k4rXMDcC++P4vqQZCdzf5cuB44Cv8gE/exMVNhh7m1IwF7gme5XSC3iGi3PtVmZ67O8SVqbiQu7JGllk3aOXZLUh2GXpMYYdklqjGGXpMYYdklqzP8Dodiaeg0EYhcAAAAASUVORK5CYII=\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "\n",
    "x = np.arange(0,86)\n",
    "y = df[0]\n",
    "plt.bar(x,height = y,width=0.2)\n",
    "plt.show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 99,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>0</th>\n",
       "      <th>1</th>\n",
       "      <th>2</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>305</td>\n",
       "      <td>[H]C([H])C([H])([H])O=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>301</td>\n",
       "      <td>[H]C([H])C([H])([H])OO</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>224</td>\n",
       "      <td>[H]C([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>121</td>\n",
       "      <td>[H]OC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>95</td>\n",
       "      <td>[H]OOC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>43</td>\n",
       "      <td>[H]C([H])C([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>39</td>\n",
       "      <td>[H]C([H])C([H])([H])O([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>30</td>\n",
       "      <td>[H]C([H])=C([H])([H])OO</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>16</td>\n",
       "      <td>[H]C([H])=C([H])([H])O=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>13</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>13</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>12</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>9</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>8</td>\n",
       "      <td>[H]OC([H])([H])=C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>8</td>\n",
       "      <td>[H]O[H]C([H])=C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>7</td>\n",
       "      <td>[H]CC([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>7</td>\n",
       "      <td>[H]O[H]C([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>6</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>6</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>5</td>\n",
       "      <td>[H]C([H])=C([H])[H]O=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>5</td>\n",
       "      <td>[H]C([H])C([H])([H])(O)O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>5</td>\n",
       "      <td>[H]OO[H]C([H])=C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>4</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>4</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>4</td>\n",
       "      <td>[H]C([H])C([H])[H]OO</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>3</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>3</td>\n",
       "      <td>[H]C([H])C([H])[H]O=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>3</td>\n",
       "      <td>[H]OOC([H])([H])=C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>2</td>\n",
       "      <td>[H]C(=O)OC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>2</td>\n",
       "      <td>[H]C(O)OC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])=C([H])OOC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])=C([H])[H]OC([H])O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])=C([H])[H]OO</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])=C([H])[H]OOC([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])C(O)O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])(=O)OO</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])C([H])([H])O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])O([H])C([H])([H])C=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])O=OC([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])OC([H])([H])OO</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])OOC([H])([H])C([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])OOC([H])([H])C([H])C([H])(...</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])([H])[H]O=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>71</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C([H])C([H])[H]OC([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]C=C([H])([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OC#COC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>74</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OC#CO[H]C([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>75</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OC([H])([H])C([H])([H])O=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>76</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OC([H])([H])O=OC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>77</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OC([H])([H])OC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>78</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OOC([H])([H])C([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>79</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OOC([H])([H])C([H])([H])O=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>80</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OO[H]C([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>81</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]OO[H]O([H])C([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>82</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]O[H]C([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>83</th>\n",
       "      <td>1</td>\n",
       "      <td>[H]O[H]OOC([H])([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>84</th>\n",
       "      <td>1</td>\n",
       "      <td>[H][H]C([H])C([H])([H])O=O</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>85</th>\n",
       "      <td>1</td>\n",
       "      <td>[H][H]C([H])C([H])[H]</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>86 rows × 3 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      0                                                  1  \\\n",
       "0   305                            [H]C([H])C([H])([H])O=O   \n",
       "1   301                             [H]C([H])C([H])([H])OO   \n",
       "2   224                                 [H]C([H])C([H])[H]   \n",
       "3   121                           [H]OC([H])([H])C([H])[H]   \n",
       "4    95                          [H]OOC([H])([H])C([H])[H]   \n",
       "5    43                            [H]C([H])C([H])([H])[H]   \n",
       "6    39                      [H]C([H])C([H])([H])O([H])[H]   \n",
       "7    30                            [H]C([H])=C([H])([H])OO   \n",
       "8    16                           [H]C([H])=C([H])([H])O=O   \n",
       "9    13      [H]C([H])C([H])([H])C([H])([H])C([H])([H])[H]   \n",
       "10   13                 [H]C([H])C([H])([H])C([H])([H])[H]   \n",
       "11   12  [H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...   \n",
       "12    9  [H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...   \n",
       "13    8                          [H]OC([H])([H])=C([H])[H]   \n",
       "14    8                            [H]O[H]C([H])=C([H])[H]   \n",
       "15    7                                 [H]CC([H])([H])[H]   \n",
       "16    7                             [H]O[H]C([H])C([H])[H]   \n",
       "17    6  [H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...   \n",
       "18    6  [H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...   \n",
       "19    5                             [H]C([H])=C([H])[H]O=O   \n",
       "20    5                           [H]C([H])C([H])([H])(O)O   \n",
       "21    5                           [H]OO[H]C([H])=C([H])[H]   \n",
       "22    4  [H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...   \n",
       "23    4  [H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...   \n",
       "24    4                               [H]C([H])C([H])[H]OO   \n",
       "25    3           [H]C([H])C([H])([H])C([H])([H])C([H])[H]   \n",
       "26    3                              [H]C([H])C([H])[H]O=O   \n",
       "27    3                         [H]OOC([H])([H])=C([H])[H]   \n",
       "28    2                      [H]C(=O)OC([H])([H])C([H])[H]   \n",
       "29    2                       [H]C(O)OC([H])([H])C([H])[H]   \n",
       "..  ...                                                ...   \n",
       "56    1    [H]C([H])=C([H])C([H])([H])C([H])([H])C([H])[H]   \n",
       "57    1             [H]C([H])=C([H])OOC([H])([H])C([H])[H]   \n",
       "58    1                        [H]C([H])=C([H])[H]OC([H])O   \n",
       "59    1                              [H]C([H])=C([H])[H]OO   \n",
       "60    1                [H]C([H])=C([H])[H]OOC([H])([H])[H]   \n",
       "61    1                          [H]C([H])C([H])([H])C(O)O   \n",
       "62    1                   [H]C([H])C([H])([H])C([H])(=O)OO   \n",
       "63    1  [H]C([H])C([H])([H])C([H])([H])C([H])([H])C([H...   \n",
       "64    1                   [H]C([H])C([H])([H])C([H])([H])O   \n",
       "65    1           [H]C([H])C([H])([H])O([H])C([H])([H])C=O   \n",
       "66    1              [H]C([H])C([H])([H])O=OC([H])([H])[H]   \n",
       "67    1                 [H]C([H])C([H])([H])OC([H])([H])OO   \n",
       "68    1    [H]C([H])C([H])([H])OOC([H])([H])C([H])([H])[H]   \n",
       "69    1  [H]C([H])C([H])([H])OOC([H])([H])C([H])C([H])(...   \n",
       "70    1                         [H]C([H])C([H])([H])[H]O=O   \n",
       "71    1                  [H]C([H])C([H])[H]OC([H])([H])[H]   \n",
       "72    1                                [H]C=C([H])([H])[H]   \n",
       "73    1                       [H]OC#COC([H])([H])C([H])[H]   \n",
       "74    1                         [H]OC#CO[H]C([H])C([H])[H]   \n",
       "75    1                      [H]OC([H])([H])C([H])([H])O=O   \n",
       "76    1             [H]OC([H])([H])O=OC([H])([H])C([H])[H]   \n",
       "77    1               [H]OC([H])([H])OC([H])([H])C([H])[H]   \n",
       "78    1               [H]OOC([H])([H])C([H])([H])C([H])[H]   \n",
       "79    1                     [H]OOC([H])([H])C([H])([H])O=O   \n",
       "80    1                            [H]OO[H]C([H])C([H])[H]   \n",
       "81    1                 [H]OO[H]O([H])C([H])([H])C([H])[H]   \n",
       "82    1                        [H]O[H]C([H])([H])C([H])[H]   \n",
       "83    1                      [H]O[H]OOC([H])([H])C([H])[H]   \n",
       "84    1                         [H][H]C([H])C([H])([H])O=O   \n",
       "85    1                              [H][H]C([H])C([H])[H]   \n",
       "\n",
       "                      2  \n",
       "0   [H]C([H])=C([H])[H]  \n",
       "1   [H]C([H])=C([H])[H]  \n",
       "2   [H]C([H])=C([H])[H]  \n",
       "3   [H]C([H])=C([H])[H]  \n",
       "4   [H]C([H])=C([H])[H]  \n",
       "5   [H]C([H])=C([H])[H]  \n",
       "6   [H]C([H])=C([H])[H]  \n",
       "7   [H]C([H])=C([H])[H]  \n",
       "8   [H]C([H])=C([H])[H]  \n",
       "9   [H]C([H])=C([H])[H]  \n",
       "10  [H]C([H])=C([H])[H]  \n",
       "11  [H]C([H])=C([H])[H]  \n",
       "12  [H]C([H])=C([H])[H]  \n",
       "13  [H]C([H])=C([H])[H]  \n",
       "14  [H]C([H])=C([H])[H]  \n",
       "15  [H]C([H])=C([H])[H]  \n",
       "16  [H]C([H])=C([H])[H]  \n",
       "17  [H]C([H])=C([H])[H]  \n",
       "18  [H]C([H])=C([H])[H]  \n",
       "19  [H]C([H])=C([H])[H]  \n",
       "20  [H]C([H])=C([H])[H]  \n",
       "21  [H]C([H])=C([H])[H]  \n",
       "22  [H]C([H])=C([H])[H]  \n",
       "23  [H]C([H])=C([H])[H]  \n",
       "24  [H]C([H])=C([H])[H]  \n",
       "25  [H]C([H])=C([H])[H]  \n",
       "26  [H]C([H])=C([H])[H]  \n",
       "27  [H]C([H])=C([H])[H]  \n",
       "28  [H]C([H])=C([H])[H]  \n",
       "29  [H]C([H])=C([H])[H]  \n",
       "..                  ...  \n",
       "56  [H]C([H])=C([H])[H]  \n",
       "57  [H]C([H])=C([H])[H]  \n",
       "58  [H]C([H])=C([H])[H]  \n",
       "59  [H]C([H])=C([H])[H]  \n",
       "60  [H]C([H])=C([H])[H]  \n",
       "61  [H]C([H])=C([H])[H]  \n",
       "62  [H]C([H])=C([H])[H]  \n",
       "63  [H]C([H])=C([H])[H]  \n",
       "64  [H]C([H])=C([H])[H]  \n",
       "65  [H]C([H])=C([H])[H]  \n",
       "66  [H]C([H])=C([H])[H]  \n",
       "67  [H]C([H])=C([H])[H]  \n",
       "68  [H]C([H])=C([H])[H]  \n",
       "69  [H]C([H])=C([H])[H]  \n",
       "70  [H]C([H])=C([H])[H]  \n",
       "71  [H]C([H])=C([H])[H]  \n",
       "72  [H]C([H])=C([H])[H]  \n",
       "73  [H]C([H])=C([H])[H]  \n",
       "74  [H]C([H])=C([H])[H]  \n",
       "75  [H]C([H])=C([H])[H]  \n",
       "76  [H]C([H])=C([H])[H]  \n",
       "77  [H]C([H])=C([H])[H]  \n",
       "78  [H]C([H])=C([H])[H]  \n",
       "79  [H]C([H])=C([H])[H]  \n",
       "80  [H]C([H])=C([H])[H]  \n",
       "81  [H]C([H])=C([H])[H]  \n",
       "82  [H]C([H])=C([H])[H]  \n",
       "83  [H]C([H])=C([H])[H]  \n",
       "84  [H]C([H])=C([H])[H]  \n",
       "85  [H]C([H])=C([H])[H]  \n",
       "\n",
       "[86 rows x 3 columns]"
      ]
     },
     "execution_count": 99,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "metadata": {},
   "outputs": [
    {
     "ename": "ValueError",
     "evalue": "could not convert string to float: '305,[H]C([H])C([H])([H])O=O,[H]C([H])=C([H])[H]'",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mValueError\u001b[0m                                Traceback (most recent call last)",
      "\u001b[1;32m<ipython-input-57-773f226deeb6>\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[1;32m----> 1\u001b[1;33m \u001b[0mtemp\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mnp\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mloadtxt\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m\"C2H4P.csv\"\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m      2\u001b[0m \u001b[0mtemp\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32mE:\\anaconda\\anaconda1\\lib\\site-packages\\numpy\\lib\\npyio.py\u001b[0m in \u001b[0;36mloadtxt\u001b[1;34m(fname, dtype, comments, delimiter, converters, skiprows, usecols, unpack, ndmin, encoding)\u001b[0m\n\u001b[0;32m   1099\u001b[0m         \u001b[1;31m# converting the data\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   1100\u001b[0m         \u001b[0mX\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 1101\u001b[1;33m         \u001b[1;32mfor\u001b[0m \u001b[0mx\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mread_data\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0m_loadtxt_chunksize\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   1102\u001b[0m             \u001b[1;32mif\u001b[0m \u001b[0mX\u001b[0m \u001b[1;32mis\u001b[0m \u001b[1;32mNone\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   1103\u001b[0m                 \u001b[0mX\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mnp\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0marray\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mx\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mdtype\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32mE:\\anaconda\\anaconda1\\lib\\site-packages\\numpy\\lib\\npyio.py\u001b[0m in \u001b[0;36mread_data\u001b[1;34m(chunk_size)\u001b[0m\n\u001b[0;32m   1026\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   1027\u001b[0m             \u001b[1;31m# Convert each value according to its column and store\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 1028\u001b[1;33m             \u001b[0mitems\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;33m[\u001b[0m\u001b[0mconv\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mval\u001b[0m\u001b[1;33m)\u001b[0m \u001b[1;32mfor\u001b[0m \u001b[1;33m(\u001b[0m\u001b[0mconv\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mval\u001b[0m\u001b[1;33m)\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mzip\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mconverters\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mvals\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   1029\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   1030\u001b[0m             \u001b[1;31m# Then pack it according to the dtype's nesting\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32mE:\\anaconda\\anaconda1\\lib\\site-packages\\numpy\\lib\\npyio.py\u001b[0m in \u001b[0;36m<listcomp>\u001b[1;34m(.0)\u001b[0m\n\u001b[0;32m   1026\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   1027\u001b[0m             \u001b[1;31m# Convert each value according to its column and store\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m-> 1028\u001b[1;33m             \u001b[0mitems\u001b[0m \u001b[1;33m=\u001b[0m \u001b[1;33m[\u001b[0m\u001b[0mconv\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mval\u001b[0m\u001b[1;33m)\u001b[0m \u001b[1;32mfor\u001b[0m \u001b[1;33m(\u001b[0m\u001b[0mconv\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mval\u001b[0m\u001b[1;33m)\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mzip\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mconverters\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mvals\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m   1029\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m   1030\u001b[0m             \u001b[1;31m# Then pack it according to the dtype's nesting\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;32mE:\\anaconda\\anaconda1\\lib\\site-packages\\numpy\\lib\\npyio.py\u001b[0m in \u001b[0;36mfloatconv\u001b[1;34m(x)\u001b[0m\n\u001b[0;32m    744\u001b[0m         \u001b[1;32mif\u001b[0m \u001b[1;34m'0x'\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mx\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    745\u001b[0m             \u001b[1;32mreturn\u001b[0m \u001b[0mfloat\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mfromhex\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mx\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 746\u001b[1;33m         \u001b[1;32mreturn\u001b[0m \u001b[0mfloat\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mx\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m    747\u001b[0m \u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m    748\u001b[0m     \u001b[0mtyp\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mdtype\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mtype\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
      "\u001b[1;31mValueError\u001b[0m: could not convert string to float: '305,[H]C([H])C([H])([H])O=O,[H]C([H])=C([H])[H]'"
     ]
    }
   ],
   "source": [
    "temp = np.loadtxt(\"C2H4P.csv\")\n",
    "temp"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.7.1"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}
